Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8185,-.948,1.3784;2.1395,-1.4139,1.1086;.2335,-.596,.1539;.1009,-1.9814,1.9727;.8469,.2671,2.1798;1.1312,.0978,3.0804;-.7392,1.1964,1.9496;.2593,-1.1227,-3.6657;-1.4501,1.7519,1.5715;-.7997,2.427,.4289;-2.0099,-2.2811,-.6152;-1.3448,-2.0729,-1.283;-2.0768,1.1352,1.1544;-1.4922,-2.4528,.1788;.0801,-.9156,-2.7468;.9459,-.8286,-2.3099;2.0796,1.9626,.0634;2.3331,1.2473,-.5413;1.9257,1.5165,.9116;-3.0292,.1554,-.2222;-2.7051,-.776,-.3159;-3.987,.116,-.2299;-1.4191,1.3367,-2.1593;-2.1331,.9509,-1.6149;-.868,.5742,-2.4309;-.3036,2.751,-.4286;.6738,2.486,-.304;-.7169,2.1991,-1.2144;2.6075,-.5299,-1.4416;3.4829,-.7582,-1.7604;2.5012,-.9807,-.5837; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.9364638438 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.044e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8185,-.948,1.3784;2.1395,-1.4139,1.1086;.2335,-.596,.1539;.1009,-1.9814,1.9727;.8469,.2671,2.1798;1.1312,.0978,3.0804;-.7392,1.1964,1.9496;.2593,-1.1227,-3.6657;-1.4501,1.7519,1.5715;-.7997,2.427,.4289;-2.0099,-2.2811,-.6152;-1.3448,-2.0729,-1.283;-2.0768,1.1352,1.1544;-1.4922,-2.4528,.1788;.0801,-.9156,-2.7468;.9459,-.8286,-2.3099;2.0796,1.9626,.0634;2.3331,1.2473,-.5413;1.9257,1.5165,.9116;-3.0292,.1554,-.2222;-2.7051,-.776,-.3159;-3.987,.116,-.2299;-1.4191,1.3367,-2.1593;-2.1331,.9509,-1.6149;-.868,.5742,-2.4309;-.3036,2.751,-.4286;.6738,2.486,-.304;-.7169,2.1991,-1.2144;2.6075,-.5299,-1.4416;3.4829,-.7582,-1.7604;2.5012,-.9807,-.5837; -1010.56379831 1124.93646384 -2135.50026215 -3643.19203282 1507.69177067 -2014.93115701 1004.36735871 2.00616950 60.999913180341 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-10.9574 -10.8405 -10.7644 -10.6273 -10.4912 -10.3751 -10.3340 -10.2616 -9.8514 2.1895 3.0142 3.3694 3.8229 4.3471 4.8321 5.4584 5.7617 6.4220 6.5357 7.0779 7.3731 7.5824 8.0454 8.4753 8.7351 8.8601 9.3154 9.6233 9.8334 10.0306 11.1908 13.1653 13.4558 14.1429 15.7596 20.1702 21.1570 22.5025 22.6745 23.1012 23.2089 23.3487 24.0101 24.1889 24.3999 24.4935 24.8781 25.0108 25.4838 25.8716 25.9764 26.3223 26.4701 26.7871 27.1034 27.3076 27.7951 27.9851 28.2424 28.5801 28.8863 29.3440 29.7040 29.8879 30.1741 30.5344 30.7770 30.8719 31.5127 31.8355 32.0792 32.4433 32.6035 32.8634 33.4828 33.5786 33.8869 34.1064 34.2683 34.8595 35.3424 35.5092 35.6894 36.3509 36.8784 37.2247 37.5735 37.7395 38.2472 38.4292 38.6142 39.1063 39.4997 40.0567 40.4305 40.5656 41.8405 45.5921 46.1858 46.6467 46.7022 46.8533 46.9377 47.5192 47.5992 47.7135 47.8451 47.8991 47.9242 48.0223 48.0678 48.1003 48.1544 48.2589 48.3799 48.4168 48.5218 48.6492 48.8496 48.9580 49.3883 49.5636 49.7080 49.8807 50.1342 50.2347 51.0597 51.4131 51.8041 52.2985 52.3741 53.5174 53.8175 53.9892 54.1438 54.6702 55.0442 56.1573 57.4713 63.1815 65.4114 66.0069 66.4544 67.6264 67.9355 68.0529 68.0934 69.1458 69.7783 69.8914 72.1167 72.3782 72.5553 73.0655 73.2284 73.3478 73.9373 74.4475 74.5175 74.9154 77.6610 78.9395 84.3792 88.3021 89.4418 89.7693 270.8074 687.0006 688.6304 690.5224 692.7718 693.5048 694.1392 694.7764 695.3354 698.1982 890.7175 891.9777 900.0950 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.697121 -0.416568 -0.428490 -0.383828 -0.751691 0.439906 0.475462 0.429508 -0.888662 0.486363 -0.848474 0.446300 0.457872 0.460728 -0.862911 0.467715 -0.869973 0.451304 0.466744 -0.881083 0.467428 0.433889 -0.900011 0.454401 0.460207 -0.891942 0.490376 0.493133 -0.871354 0.434303 0.482230 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3029 9.4166 9.4285 9.3838 8.7517 0.5601 0.5245 0.5705 8.8887 0.5136 8.8485 0.5537 0.5421 0.5393 8.8629 0.5323 8.8700 0.5487 0.5333 8.8811 0.5326 0.5661 8.9000 0.5456 0.5398 8.8919 0.5096 0.5069 8.8714 0.5657 0.5178 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6971 -0.4166 -0.4285 -0.3838 -0.7517 0.4399 0.4755 0.4295 -0.8887 0.4864 -0.8485 0.4463 0.4579 0.4607 -0.8629 0.4677 -0.8700 0.4513 0.4667 -0.8811 0.4674 0.4339 -0.9000 0.4544 0.4602 -0.8919 0.4904 0.4931 -0.8714 0.4343 0.4822 3.6690 0.9982 0.9638 1.0314 1.8809 0.7852 0.7940 0.7966 1.6902 0.7905 1.7126 0.8052 0.8066 0.7850 1.6884 0.7999 1.7044 0.8123 0.7929 1.6832 0.8074 0.7937 1.6692 0.8145 0.8114 1.6878 0.7890 0.7820 1.6913 0.7938 0.7813 3.6690 0.9982 0.9638 1.0314 1.8809 0.7852 0.7940 0.7966 1.6902 0.7905 1.7126 0.8052 0.8066 0.7850 1.6884 0.7999 1.7044 0.8123 0.7929 1.6832 0.8074 0.7937 1.6692 0.8145 0.8114 1.6878 0.7890 0.7820 1.6913 0.7938 0.7813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8471 0.8740 0.9695 0.8709 0.1127 0.7760 0.1176 0.6701 0.7948 0.2569 0.7027 0.5321 0.7491 0.7502 0.1755 0.1006 0.6833 0.1335 0.1069 0.7137 0.7093 0.2229 0.6278 0.7913 0.1272 0.6855 0.6753 0.2565 0.5637 0.5239 0.7913 0.6609 0 1 0 2 0 3 0 4 1 30 4 5 4 6 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.014012592 -1010.462658862595 -6.95999 7.33789 0.37791 9.66417 -10.16257 -0.49840 -12.52570 11.20562 -1.32008 1.46076 3.71296 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8185,-.948,1.3782;2.1387,-1.4165,1.1082;.2334,-.5983,.1532;.1004,-1.98,1.9742;.8483,.268,2.1781;1.1333,.1002,3.0791;-.7395,1.1978,1.9501;.2611,-1.1201,-3.6666;-1.451,1.7524,1.5721;-.7997,2.4261,.4294;-2.01,-2.2811,-.6148;-1.345,-2.0738,-1.2832;-2.0775,1.1348,1.1552;-1.4921,-2.4537,.1793;.0808,-.9143,-2.7479;.946,-.8288,-2.3094;2.0798,1.9628,.0625;2.3333,1.2466,-.5414;1.9253,1.5178,.9111;-3.0297,.1549,-.2223;-2.7063,-.7768,-.3166;-3.9881,.1162,-.2296;-1.4196,1.3373,-2.1598;-2.1339,.9511,-1.6158;-.8691,.5747,-2.4322;-.3042,2.75,-.4282;.6742,2.489,-.3018;-.7139,2.1952,-1.213;2.6071,-.5312,-1.4412;3.4829,-.7581,-1.7597;2.5014,-.9811,-.5829; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.8568762361 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.045e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8185,-.948,1.3782;2.1387,-1.4165,1.1082;.2334,-.5983,.1532;.1004,-1.98,1.9742;.8483,.268,2.1781;1.1333,.1002,3.0791;-.7395,1.1978,1.9501;.2611,-1.1201,-3.6666;-1.451,1.7524,1.5721;-.7997,2.4261,.4294;-2.01,-2.2811,-.6148;-1.345,-2.0738,-1.2832;-2.0775,1.1348,1.1552;-1.4921,-2.4537,.1793;.0808,-.9143,-2.7479;.946,-.8288,-2.3094;2.0798,1.9628,.0625;2.3333,1.2466,-.5414;1.9253,1.5178,.9111;-3.0297,.1549,-.2223;-2.7063,-.7768,-.3166;-3.9881,.1162,-.2296;-1.4196,1.3373,-2.1598;-2.1339,.9511,-1.6158;-.8691,.5747,-2.4322;-.3042,2.75,-.4282;.6742,2.489,-.3018;-.7139,2.1952,-1.213;2.6071,-.5312,-1.4412;3.4829,-.7581,-1.7597;2.5014,-.9811,-.5829; -1010.56376382 1124.85687624 -2135.42064006 -3643.03646689 1507.61582683 -2014.92940242 1004.36563859 2.00617118 60.999913249220 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8188,-.948,1.3783;2.1385,-1.4183,1.108;.2333,-.5997,.153;.1001,-1.9786,1.9761;.85,.2689,2.1766;1.1357,.1023,3.0777;-.7403,1.1973,1.9504;.2627,-1.1175,-3.6675;-1.4514,1.7524,1.5727;-.7996,2.4254,.4298;-2.0108,-2.2814,-.6147;-1.3458,-2.0741,-1.2833;-2.0783,1.135,1.1557;-1.4928,-2.4537,.1795;.0818,-.9137,-2.7486;.9468,-.8283,-2.3094;2.0801,1.963,.0626;2.3346,1.247,-.5411;1.9253,1.5178,.9111;-3.0302,.1546,-.2225;-2.7067,-.7772,-.3161;-3.9888,.1156,-.2295;-1.4195,1.3373,-2.16;-2.134,.9508,-1.6166;-.8677,.5752,-2.4311;-.3041,2.7496,-.4276;.6737,2.4849,-.3039;-.7172,2.1989,-1.2131;2.6072,-.5315,-1.4403;3.4828,-.7587,-1.7589;2.5006,-.9824,-.5827; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.7849255237 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.046e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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0.7849 1.6880 0.7999 1.7043 0.8123 0.7930 1.6831 0.8073 0.7939 1.6692 0.8146 0.8115 1.6877 0.7890 0.7822 1.6912 0.7939 0.7813 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8469 0.8742 0.9696 0.8709 0.1129 0.7759 0.1172 0.6706 0.7948 0.2570 0.7027 0.5321 0.7493 0.7502 0.1755 0.1007 0.6832 0.1335 0.1070 0.7137 0.7089 0.2232 0.6278 0.7914 0.1269 0.6858 0.6753 0.2564 0.5635 0.5242 0.7913 0.6606 0 1 0 2 0 3 0 4 1 30 4 5 4 6 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.014008032 -1010.462652071969 -6.95688 7.33506 0.37818 9.67712 -10.16989 -0.49278 -12.52567 11.21118 -1.31448 1.45386 3.69542 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8188,-.948,1.3783;2.1385,-1.4183,1.108;.2333,-.5997,.153;.1001,-1.9786,1.9761;.85,.2689,2.1766;1.1357,.1023,3.0777;-.7403,1.1973,1.9504;.2627,-1.1175,-3.6675;-1.4514,1.7524,1.5727;-.7996,2.4254,.4298;-2.0108,-2.2814,-.6147;-1.3458,-2.0741,-1.2833;-2.0783,1.135,1.1557;-1.4928,-2.4537,.1795;.0818,-.9137,-2.7486;.9468,-.8283,-2.3094;2.0801,1.963,.0626;2.3346,1.247,-.5411;1.9253,1.5178,.9111;-3.0302,.1546,-.2225;-2.7067,-.7772,-.3161;-3.9888,.1156,-.2295;-1.4195,1.3373,-2.16;-2.134,.9508,-1.6166;-.8677,.5752,-2.4311;-.3041,2.7496,-.4276;.6737,2.4849,-.3039;-.7172,2.1989,-1.2131;2.6072,-.5315,-1.4403;3.4828,-.7587,-1.7589;2.5006,-.9824,-.5827; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.7849255237 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.046e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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